Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

Noboru Watanabe, Yohei Kamata, Kota Yamauchi, Yasuo Udagawa

研究成果: Article査読

3 被引用数 (Scopus)

抄録

Total X-ray scattering intensity σee(q) is very sensitive to electron correlation effects. In this study σee(q) of N2, CO, and N2O have been computed by the coupled cluster singles and doubles (CCSD) method and compared with configuration interaction singles and doubles (CISD) calculations as well as experimental observations. σee(q) curves by CCSD calculations are rather close to those by CISD, but although small, there still exist some discrepancies between calculated and observed values.

本文言語English
ページ(範囲)1315-1320
ページ数6
ジャーナルJournal of Computational Chemistry
22
13
DOI
出版ステータスPublished - 2001 10 1

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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